ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate

C16H24F2N2O4 — CID 164914232

IUPACethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c(OCC(C)C)c(C(F)F)c1=O
InChIInChI=1S/C16H24F2N2O4/c1-6-23-11(21)7-20-16(22)12(15(17)18)14(24-8-9(2)3)13(19-20)10(4)5/h9-10,15H,6-8H2,1-5H3
InChIKeyYDQAVDVSWIYMLY-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.90
Rot. Bonds8

About ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate

ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate (PubChem CID 164914232) has the molecular formula C16H24F2N2O4 and a molecular weight of 346.37 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
PubChem CID164914232
Molecular FormulaC16H24F2N2O4
Molecular Weight346.37 g/mol
Exact Mass346.17
IUPAC Nameethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c(OCC(C)C)c(C(F)F)c1=O
InChIInChI=1S/C16H24F2N2O4/c1-6-23-11(21)7-20-16(22)12(15(17)18)14(24-8-9(2)3)13(19-20)10(4)5/h9-10,15H,6-8H2,1-5H3
InChIKeyYDQAVDVSWIYMLY-UHFFFAOYSA-N
XLogP2.90
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[4-(2,2-difluoropropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914074
Ethyl 2-[6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetate
CID 164914098
2-[5-(Difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914103
2-[5-Chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetic acid
CID 164914104
2-[5-Chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetic acid
CID 164914115
Ethyl 2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-yl-5-(trifluoromethyl)pyridazin-1-yl]acetate
CID 164914161
Ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(3,3,3-trifluoropropoxy)pyridazin-1-yl]acetate
CID 164914238
Ethyl 2-[5-chloro-6-oxo-3-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyridazin-1-yl]acetate
CID 164914246
2-[5-Chloro-4-(2,2-difluoropropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914249
2-[5-Fluoro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetic acid
CID 164914274
2-[4-(2-Methylpropoxy)-6-oxo-3-propan-2-yl-5-(trifluoromethyl)pyridazin-1-yl]acetic acid
CID 164914275
Ethyl 2-[4-[(1-fluorocyclopropyl)methoxy]-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 164914294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate (CID 164914232) is ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate is CCOC(=O)Cn1nc(C(C)C)c(OCC(C)C)c(C(F)F)c1=O.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate?
The InChIKey is YDQAVDVSWIYMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O4/c1-6-23-11(21)7-20-16(22)12(15(17)18)14(24-8-9(2)3)13(19-20)10(4)5/h9-10,15H,6-8H2,1-5H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate?
ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate has a molecular weight of 346.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate is sourced from PubChem (CID 164914232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).